CID 5273916

Chembl371070

Structural Information

Molecular Formula
C11H17N3O2
SMILES
C1C[C@H](C[C@H](C1)N2C=CC(=NC2=O)N)CO
InChI
InChI=1S/C11H17N3O2/c12-10-4-5-14(11(16)13-10)9-3-1-2-8(6-9)7-15/h4-5,8-9,15H,1-3,6-7H2,(H2,12,13,16)/t8-,9+/m1/s1
InChIKey
KYBALDDLTQQPNW-BDAKNGLRSA-N
Compound name
4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.13208 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.139356 150.8
[M+Na]+ 246.121298 157.4
[M-H]- 222.124804 152.8
[M+NH4]+ 241.165903 165.2
[M+K]+ 262.095238 153.6
[M+H-H2O]+ 206.129340 142.4
[M+HCOO]- 268.130281 168.7
[M+CH3COO]- 282.145931 188.1
[M+Na-2H]- 244.106746 154.2
[M]+ 223.13153142 145.4
[M]- 223.13262858 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.